[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate

C49H46N2O9 — CID 23748743

IUPAC[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C49H46N2O9/c1-3-58-45(54)31-43-47(60-49(56)36-19-16-35(17-20-36)33-10-5-4-6-11-33)46(50-48(55)38-21-18-34-12-7-8-13-37(34)29-38)41-30-40(59-27-9-26-52)24-25-42(41)51(43)44(53)28-32-14-22-39(57-2)23-15-32/h4-8,10-25,29-30,43,46-47,52H,3,9,26-28,31H2,1-2H3,(H,50,55)/t43-,46-,47-/m0/s1
InChIKeyGPMHIDUPVFKRMX-WBWNTHAMSA-N
MW806.91 g/mol
LogP7.88
Rot. Bonds15

About [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate

[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate (PubChem CID 23748743) has the molecular formula C49H46N2O9 and a molecular weight of 806.91 g/mol. Its IUPAC name is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
PubChem CID23748743
Molecular FormulaC49H46N2O9
Molecular Weight806.91 g/mol
Exact Mass806.32
IUPAC Name[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate
SMILESCCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C49H46N2O9/c1-3-58-45(54)31-43-47(60-49(56)36-19-16-35(17-20-36)33-10-5-4-6-11-33)46(50-48(55)38-21-18-34-12-7-8-13-37(34)29-38)41-30-40(59-27-9-26-52)24-25-42(41)51(43)44(53)28-32-14-22-39(57-2)23-15-32/h4-8,10-25,29-30,43,46-47,52H,3,9,26-28,31H2,1-2H3,(H,50,55)/t43-,46-,47-/m0/s1
InChIKeyGPMHIDUPVFKRMX-WBWNTHAMSA-N
XLogP7.88
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate?
The IUPAC name of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate (CID 23748743) is [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate.
What is the SMILES notation for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate?
The canonical SMILES for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate is CCOC(=O)C[C@H]1[C@H](OC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate?
The InChIKey is GPMHIDUPVFKRMX-WBWNTHAMSA-N. The full InChI is InChI=1S/C49H46N2O9/c1-3-58-45(54)31-43-47(60-49(56)36-19-16-35(17-20-36)33-10-5-4-6-11-33)46(50-48(55)38-21-18-34-12-7-8-13-37(34)29-38)41-30-40(59-27-9-26-52)24-25-42(41)51(43)44(53)28-32-14-22-39(57-2)23-15-32/h4-8,10-25,29-30,43,46-47,52H,3,9,26-28,31H2,1-2H3,(H,50,55)/t43-,46-,47-/m0/s1.
What are the key properties of [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate?
[(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate has a molecular weight of 806.91 g/mol, XLogP of 7.88, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-(2-ethoxy-2-oxoethyl)-6-(3-hydroxypropoxy)-1-[2-(4-methoxyphenyl)acetyl]-4-(naphthalene-2-carbonylamino)-3,4-dihydro-2H-quinolin-3-yl] 4-phenylbenzoate is sourced from PubChem (CID 23748743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).